N-cyclopropyl-N-[[5-[4-(cyclopropylamino)quinazolin-6-yl]-2-fluorophenyl]methyl]cyclohexanecarboxamide

C28H31FN4O — CID 68941191

IUPACN-cyclopropyl-N-[[5-[4-(cyclopropylamino)quinazolin-6-yl]-2-fluorophenyl]methyl]cyclohexanecarboxamide
SMILESO=C(C1CCCCC1)N(Cc1cc(-c2ccc3ncnc(NC4CC4)c3c2)ccc1F)C1CC1
InChIInChI=1S/C28H31FN4O/c29-25-12-6-19(20-7-13-26-24(15-20)27(31-17-30-26)32-22-8-9-22)14-21(25)16-33(23-10-11-23)28(34)18-4-2-1-3-5-18/h6-7,12-15,17-18,22-23H,1-5,8-11,16H2,(H,30,31,32)
InChIKeyKMGKWBQPRDKJFC-UHFFFAOYSA-N
MW458.58 g/mol
LogP6.08
Rot. Bonds7

About N-cyclopropyl-N-[[5-[4-(cyclopropylamino)quinazolin-6-yl]-2-fluorophenyl]methyl]cyclohexanecarboxamide

N-cyclopropyl-N-[[5-[4-(cyclopropylamino)quinazolin-6-yl]-2-fluorophenyl]methyl]cyclohexanecarboxamide (PubChem CID 68941191) has the molecular formula C28H31FN4O and a molecular weight of 458.58 g/mol. Its IUPAC name is N-cyclopropyl-N-[[5-[4-(cyclopropylamino)quinazolin-6-yl]-2-fluorophenyl]methyl]cyclohexanecarboxamide.

Molecular Properties

Compound NameN-cyclopropyl-N-[[5-[4-(cyclopropylamino)quinazolin-6-yl]-2-fluorophenyl]methyl]cyclohexanecarboxamide
PubChem CID68941191
Molecular FormulaC28H31FN4O
Molecular Weight458.58 g/mol
Exact Mass458.25
IUPAC NameN-cyclopropyl-N-[[5-[4-(cyclopropylamino)quinazolin-6-yl]-2-fluorophenyl]methyl]cyclohexanecarboxamide
SMILESO=C(C1CCCCC1)N(Cc1cc(-c2ccc3ncnc(NC4CC4)c3c2)ccc1F)C1CC1
InChIInChI=1S/C28H31FN4O/c29-25-12-6-19(20-7-13-26-24(15-20)27(31-17-30-26)32-22-8-9-22)14-21(25)16-33(23-10-11-23)28(34)18-4-2-1-3-5-18/h6-7,12-15,17-18,22-23H,1-5,8-11,16H2,(H,30,31,32)
InChIKeyKMGKWBQPRDKJFC-UHFFFAOYSA-N
XLogP6.08
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.58
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-cyclopropyl-N-[[5-[4-(cyclopropylamino)quinazolin-6-yl]-2-fluorophenyl]methyl]-2,3,4,5,6-pentafluorobenzamide
CID 57434821
N-cyclopropyl-N-[[5-[4-(cyclopropylamino)quinazolin-6-yl]-2-fluorophenyl]methyl]-2,3,4,5,6-pentafluorobenzenesulfonamide
CID 57434822
5-[4-(cyclopropylamino)quinazolin-6-yl]-2-fluorobenzaldehyde
CID 57435174
N-[[2-chloro-5-[4-(cyclopropylamino)quinazolin-6-yl]phenyl]methyl]-N-cyclopropyl-2,5-dimethylpyrazole-3-carboxamide
CID 57434909
N-cyclopropyl-N-[[3-[4-(cyclopropylamino)quinazolin-6-yl]phenyl]methyl]-3,3,3-trifluoropropanamide
CID 57435010
N-cyclopropyl-N-[[5-[4-(cyclopropylamino)quinazolin-6-yl]furan-2-yl]methyl]acetamide
CID 68945902
N-cyclopropyl-N-[[5-[4-(cyclopropylamino)-2-methylquinazolin-6-yl]-2-fluorophenyl]methyl]-2-methoxyacetamide
CID 68946087
N-[[2-chloro-5-[4-(cyclopropylamino)quinazolin-6-yl]phenyl]methyl]-N-cyclopropylmethanesulfonamide
CID 68946162
2-cyano-N-cyclopropyl-N-[[3-[4-(cyclopropylamino)quinazolin-6-yl]phenyl]methyl]acetamide
CID 57435011
6-chloro-N-cyclohexylquinazolin-4-amine
CID 13231193
6-chloro-N-cyclopropyl-N-[[3-[4-(cyclopropylamino)quinazolin-6-yl]phenyl]methyl]pyridine-3-carboxamide
CID 87630600
6-[4-(cyclohexylamino)quinazolin-6-yl]-N,N-dimethylpyridine-2-carboxamide
CID 139454422

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-N-[[5-[4-(cyclopropylamino)quinazolin-6-yl]-2-fluorophenyl]methyl]cyclohexanecarboxamide?
The IUPAC name of N-cyclopropyl-N-[[5-[4-(cyclopropylamino)quinazolin-6-yl]-2-fluorophenyl]methyl]cyclohexanecarboxamide (CID 68941191) is N-cyclopropyl-N-[[5-[4-(cyclopropylamino)quinazolin-6-yl]-2-fluorophenyl]methyl]cyclohexanecarboxamide.
What is the SMILES notation for N-cyclopropyl-N-[[5-[4-(cyclopropylamino)quinazolin-6-yl]-2-fluorophenyl]methyl]cyclohexanecarboxamide?
The canonical SMILES for N-cyclopropyl-N-[[5-[4-(cyclopropylamino)quinazolin-6-yl]-2-fluorophenyl]methyl]cyclohexanecarboxamide is O=C(C1CCCCC1)N(Cc1cc(-c2ccc3ncnc(NC4CC4)c3c2)ccc1F)C1CC1.
What is the InChIKey of N-cyclopropyl-N-[[5-[4-(cyclopropylamino)quinazolin-6-yl]-2-fluorophenyl]methyl]cyclohexanecarboxamide?
The InChIKey is KMGKWBQPRDKJFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31FN4O/c29-25-12-6-19(20-7-13-26-24(15-20)27(31-17-30-26)32-22-8-9-22)14-21(25)16-33(23-10-11-23)28(34)18-4-2-1-3-5-18/h6-7,12-15,17-18,22-23H,1-5,8-11,16H2,(H,30,31,32).
What are the key properties of N-cyclopropyl-N-[[5-[4-(cyclopropylamino)quinazolin-6-yl]-2-fluorophenyl]methyl]cyclohexanecarboxamide?
N-cyclopropyl-N-[[5-[4-(cyclopropylamino)quinazolin-6-yl]-2-fluorophenyl]methyl]cyclohexanecarboxamide has a molecular weight of 458.58 g/mol, XLogP of 6.08, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-N-[[5-[4-(cyclopropylamino)quinazolin-6-yl]-2-fluorophenyl]methyl]cyclohexanecarboxamide is sourced from PubChem (CID 68941191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).